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Halide perovskites are an intriguing renewable energy materials that may assist in addressing the world's energy scarcity. The Goldsmith tolerance factor (0.99 and 1.00) and negative formation energy guarantee the examined materials' structural and thermodynamic stabilities. The Poisson's and Pugh's ratio proves the reviewed materials' ductile nature. K/RbOsCl3 has electronic band gaps of 1.37 eV/1.39 eV and the highest light absorption in the ultraviolet and visible areas, enhancing its efficacy for solar cells and other optoelectronics technologies. The highest Seebeck coefficient and electrical conductivity render these materials feasible for thermoelectric properties. KOsCl3 and RbOsCl3 exemplify figures of merit of 0.89 and 0.88, respectively, at the ambient temperature. Additionally, the Debye model was implemented to figure out thermodynamic parameters such as heat capacity, thermal expansion, Debye temperature, and Grüneisen parameter. [ABSTRACT FROM AUTHOR]

Abstract Halide perovskites are an intriguing renewable energy materials that may assist in addressing the world’s energy scarcity. The Goldsmith tolerance factor (0.99 and 1.00) and negative formation energy guarantee the examined materials’ structural and thermodynamic stabilities. The Poisson’s and Pugh’s ratio proves the reviewed materials’ ductile nature. K/RbOsCl3 has electronic band gaps of 1.37 eV/1.39 eV and the highest light absorption in the ultraviolet and visible areas, enhancing its efficacy for solar cells and other optoelectronics technologies. The highest Seebeck coefficient and electrical conductivity render these materials feasible for thermoelectric properties. KOsCl3 and RbOsCl3 exemplify figures of merit of 0.89 and 0.88, respectively, at the ambient temperature. Additionally, the Debye model was implemented to figure out thermodynamic parameters such as heat capacity, thermal expansion, Debye temperature, and Grüneisen parameter.

Abstract The Electronic and optical properties of InGeX3(X = Cl, Br) were examined by adopting the density functional theory (DFT) approach. We applied the GGA + Trans-Blaha modified Becke–Johnson (TB-mBJ) technique to acquire the precise bandgap of 1.52 and 0.98 eV of the compounds InGeX3(X = Cl, Br) respectively which suggests the direct bandgap at (M-M). The stability of the material is confirmed by the formation energy (– 2.83 = Cl; – 2.35 = Br) and Mechanical stability. Primarily elastic constants were extracted for each of the materials under scrutiny, and these values then served to gauge all of the materials’ mechanical properties. The assessed Poisson’s and Pugh’s ratios for the materials InGeCl3 and InGeBr3 were verified to identify the degree of ductility. The quasi-harmonic Debye model additionally covers the temperature and pressure dependence on thermodynamic parameters, particularly volume, specific heat capacity (Cv) at constant volume, and the Gruneisen parameter (γ) in the range of 0–800 K and 0–5 GPa. It is anticipated that InGeCl3 and InGeBr3 will have static dielectric constants of 4.01 and 5.74, respectively. InGeX3(X = Cl, Br) also reveals significant absorption in the high UV spectrum. The thermoelectric properties have also been calculated vdata-element-id="9QNfR3VHbcMHX_W0fJCYp" data-element-type="html" style="display: initial; visibility: initial; opacity: initial; clip-path: initial; position: relative; float: left; top: 0px; left: 0px; z-index: 1 !important; pointer-events: none;" />ia boltztrap2 code using a k mesh of around 1,50,000 points.

Abstract The present work employs density functional theory to explore the structural, optoelectronic, and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A = K, Rb, and Cs) compounds. The stable phonon dispersion spectrum affirms dynamical stability, whereas the enthalpy of formation and tolerance factor evaluated collectively verify structural stability. Considering the Tran Blaha modified Becke Johnson potentials (mBJ), the predicted direct band gaps along the symmetry point are 3.19 eV for K2GeSnF6, 3.16 eV for Rb2GeSnF6 and 3.12 eV Cs2GeSnF6. According to an in-depth examination of the optoelectronic features, A2GeSnF6 (A = K, Rb, and Cs), double perovskites are assuring contenders for optoelectronic devices due to their suitable bandgap. The extremely high figure of merit values (0.94–0.97) obtained from the numerical calculation of power factor and thermal conductivity suggest the intriguing prospects of these compositions for thermoelectric devices. These studies offer a perceptive comprehension of the materials for their potential applications in the future.

The present work employs density functional theory to explore the structural, optoelectronic, and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A = K, Rb, and Cs) compounds. The stable phonon dispersion spectrum affirms dynamical stability, whereas the enthalpy of formation and tolerance factor evaluated collectively verify structural stability. Considering the Tran Blaha modified Becke Johnson potentials (mBJ), the predicted direct band gaps along the symmetry point are 3.19 eV for K2GeSnF6, 3.16 eV for Rb2GeSnF6 and 3.12 eV Cs2GeSnF6. According to an in-depth examination of the optoelectronic features, A2GeSnF6 (A = K, Rb, and Cs), double perovskites are assuring contenders for optoelectronic devices due to their suitable bandgap. The extremely high figure of merit values (0.94–0.97) obtained from the numerical calculation of power factor and thermal conductivity suggest the intriguing prospects of these compositions for thermoelectric devices. These studies offer a perceptive comprehension of the materials for their potential applications in the future. [ABSTRACT FROM AUTHOR]

The structural, optical, electronic, and transport properties of A2AgMoBr6 (A = K, Rb, Cs) have been examined using first-principles calculations in the present study. The measured value of Paugh's ratio (B/G) in mechanical computations discloses the material's ductility. The computed negative value of enthalpy of formation (ΔH) suggests that the examined materials are stable. The assessment of band structure reveals that the A2AgMoBr6 (A = K, Rb, Cs) compound has an indirect bandgap (L-X). The materials under examination have an incredible absorption coefficient (α(ω)) in the ultraviolet and visible regions of the light spectra, making them suitable for photovoltaic and optical equipment manufacturing. In addition, the transport characteristics have been projected using the BoltzTraP code at temperatures ranging from 100 to 1000 K. The estimated value of the figure of merit (zT) 0.89, 0.92, and 0.85 for K, Rb, and Cs respectively at room temperature suggests that A2AgMoBr6 (A = K, Rb, Cs) compounds are perfect contenders for thermoelectric device applications. [ABSTRACT FROM AUTHOR]

We are prompted to examine KRuBr3, RbRuBr3, and CsRuBr3 materials since they are novel and superior semiconductor materials for sustainable energy devices. In this investigation, we adopted approaches based on density functional theory to conduct an extensive computational study of these materials and clarify their diverse features. We implemented the Birch–Murnaghan fit to figure out the structural stability of these materials under scrutiny, and the modified potential of Becke–Johnson has been employed to establish their electronic properties. The KRuBr3, RbRuBr3, and CsRuBr3 materials' band-structure data during the evaluation rendered it obvious that these materials exhibit an indirect semiconductor nature, with bandgap values of 1.81 eV, 1.79 eV, and 1.74 eV, respectively. The three critical elastic constants for each of these materials under inquiry were initially determined and these values were subsequently employed to assess every mechanical characteristic of the materials under study. To identify the degree of ductility, the computed Pugh's and Poisson's ratios for the KRuBr3, RbRuBr3, and CsRuBr3 materials were confirmed. The bandgap values of the explored materials lie in the range of the visible spectrum reflecting its feasibility for solar cell technology. Also, the highest peaks of absorption coefficient and lowest value of energy loss and reflectivity suggest its importance in photovoltaic applications. [ABSTRACT FROM AUTHOR]

The Cubic Cs 2 GeSnX 6 (X = Cl, Br, I) double perovskite's structural, thermoelectric, electronic , and optical properties are examined within the framework of density functional theory (DFT). The outcomes of the formation energy (ΔH) and tolerance factor (τ f) validate the cubic phase stability of the Cs 2 GeSnX 6 (X = Cl, Br, I) compounds. Direct bandgap (E g) values for Cs 2 GeSnCl 6 , Cs 2 GeSnBr 6 , and Cs 2 GeSnI 6 are 1.79 eV, 1.04 eV, and 0.47 eV, correspondingly. Simulations are also conducted for optical properties including refractive index, optical conductivity, reflection, absorption, and dielectric constants (ε1, ε2). High reflectivity and a high absorption coefficient demonstrate that these materials are perfect for optoelectronic applications, such as solar and photovoltaic cells. Additionally, the BoltzTraP2 Code is employed to evaluate the thermoelectric properties. These compounds are promising for thermoelectric applications since their calculated figures of merit (zT) for Cs 2 GeSnCl 6 , Cs 2 GeSnBr 6 , and Cs 2 GeSnI 6 are 0.97, 0.96, and 0.89, respectively. [ABSTRACT FROM AUTHOR]

• Theoretical study of Halide based double perovskite K 2 AgXI 6 (X = Sb, Bi) for optoelectronic and thermoelectric applications. • Electronic properties, density of states Optical dispersion and thermal parameters were studied using GGA+ mBJ. • We observed the indirect band gap of K 2 AgXI 6 (X = Sb, Bi) compound with values 0.7 eV–1.2 eV respectively. • K 2 AgXI 6 (X = Sb, Bi) compound shows maximum absorption invisible region makes it a potential candidate for optoelectronics. • We examined thermodynamically stable of studied compound which advocate the exceptional candidates for thermal devices. Currently, lots of studies are going to find out the quality of the materials that could be used in solar cells and energy storage devices because of their higher absorption and utmost conductivity. We used density functional theory simulations utilizing the full potential linear augmented plane-wave approach. The generalized gradient approximation functional intended for materials (PBE-GGA) was utilized to compute structural characteristics, although the modified Becke and Johnson (mBJ) potential functional was employed to compute optoelectronic and thermal properties. Their band gaps, may capture electromagnetic waves in the IR to the visible spectrum, rendering them appealing for optoelectronics devices. Achieving the highest values of transition in the visible region against photon energy in the optical characteristics suggested that investigated double perovskites could be used in solar cells. Additionally, the transport characteristics premeditated using the Boltzmann transport equation indicate that the temperature and chemical potential in K 2 AgSbI 6 to K 2 AgBiI 6 perovskites might be used to make them suitable for solar energy. In order to investigate the optoelectronic as well as thermoelectric characteristics of K 2 AgXI 6 (X = Sb, Bi) compounds used in energy storage devices. [ABSTRACT FROM AUTHOR]